GENERAL INFO

Title: 000014384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -933.595444433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6884 -0.9293 0.3154 1.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3074 -125.9033 -117.8481 0.2661 -1.2783 3.0559

JOB |

Energies

Energy Value Units
SCF Done: -933.595395387 Eh
Zero-point correction 0.316250 Eh
Thermal correction to Energy 0.336597 Eh
Thermal correction to Enthalpy 0.337541 Eh
Thermal correction to Gibbs Free Energy 0.263878 Eh
Sum of electronic and zero-point Energies -933.279146 Eh
Sum of electronic and thermal Energies -933.258798 Eh
Sum of electronic and thermal Enthalpies -933.257854 Eh
Sum of electronic and thermal Free Energies -933.331517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6447 -1.0072 0.3073 1.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5894 -126.2782 -117.5220 -1.2314 -1.0549 2.3734

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